1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea

C24H33N11O2 — CID 58613313

About 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea

1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea (PubChem CID 58613313) has the molecular formula C24H33N11O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea
• PubChem CID: 58613313
• Molecular Formula: C24H33N11O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.28
• IUPAC Name: 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea
• SMILES: CCCNC(=O)Nc1ccc(Nc2nc(N)n(-c3cc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)ncn3)n2)cc1
• InChI: InChI=1S/C24H33N11O2/c1-5-10-26-24(37)30-19-8-6-18(7-9-19)29-23-31-22(25)35(32-23)21-11-20(27-14-28-21)33-12-15(2)34(17(4)36)16(3)13-33/h6-9,11,14-16H,5,10,12-13H2,1-4H3,(H2,26,30,37)(H3,25,29,31,32)/t15-,16+
• InChIKey: DYWSFVXVVVSGQL-IYBDPMFKSA-N
• XLogP: 2.36
• TPSA: 159.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea?

The IUPAC name of 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea (CID 58613313) is 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea.

What is the SMILES notation for 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea?

The canonical SMILES for 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea is CCCNC(=O)Nc1ccc(Nc2nc(N)n(-c3cc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)ncn3)n2)cc1.

What is the InChIKey of 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea?

The InChIKey is DYWSFVXVVVSGQL-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H33N11O2/c1-5-10-26-24(37)30-19-8-6-18(7-9-19)29-23-31-22(25)35(32-23)21-11-20(27-14-28-21)33-12-15(2)34(17(4)36)16(3)13-33/h6-9,11,14-16H,5,10,12-13H2,1-4H3,(H2,26,30,37)(H3,25,29,31,32)/t15-,16+.

What are the key properties of 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea?

1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea has a molecular weight of 507.60 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea is sourced from PubChem (CID 58613313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).